5-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-(3,4-difluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide

C21H15F4N5O4 — CID 122639792

IUPAC5-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-(3,4-difluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide
SMILESNC(=O)c1c(-c2ccc(F)c(F)c2)nn2c1CN(C(=O)Nc1ccc3c(c1)OC(F)(F)O3)CC2
InChIInChI=1S/C21H15F4N5O4/c22-12-3-1-10(7-13(12)23)18-17(19(26)31)14-9-29(5-6-30(14)28-18)20(32)27-11-2-4-15-16(8-11)34-21(24,25)33-15/h1-4,7-8H,5-6,9H2,(H2,26,31)(H,27,32)
InChIKeyYJSZRMVRONBTRL-UHFFFAOYSA-N
MW477.37 g/mol
LogP3.30
Rot. Bonds3

About 5-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-(3,4-difluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide

5-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-(3,4-difluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide (PubChem CID 122639792) has the molecular formula C21H15F4N5O4 and a molecular weight of 477.37 g/mol. Its IUPAC name is 5-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-(3,4-difluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide.

Molecular Properties

Compound Name5-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-(3,4-difluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide
PubChem CID122639792
Molecular FormulaC21H15F4N5O4
Molecular Weight477.37 g/mol
Exact Mass477.11
IUPAC Name5-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-(3,4-difluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide
SMILESNC(=O)c1c(-c2ccc(F)c(F)c2)nn2c1CN(C(=O)Nc1ccc3c(c1)OC(F)(F)O3)CC2
InChIInChI=1S/C21H15F4N5O4/c22-12-3-1-10(7-13(12)23)18-17(19(26)31)14-9-29(5-6-30(14)28-18)20(32)27-11-2-4-15-16(8-11)34-21(24,25)33-15/h1-4,7-8H,5-6,9H2,(H2,26,31)(H,27,32)
InChIKeyYJSZRMVRONBTRL-UHFFFAOYSA-N
XLogP3.30
TPSA111.71 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.37
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-(3,4-difluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide?
The IUPAC name of 5-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-(3,4-difluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide (CID 122639792) is 5-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-(3,4-difluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide.
What is the SMILES notation for 5-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-(3,4-difluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide?
The canonical SMILES for 5-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-(3,4-difluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide is NC(=O)c1c(-c2ccc(F)c(F)c2)nn2c1CN(C(=O)Nc1ccc3c(c1)OC(F)(F)O3)CC2.
What is the InChIKey of 5-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-(3,4-difluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide?
The InChIKey is YJSZRMVRONBTRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F4N5O4/c22-12-3-1-10(7-13(12)23)18-17(19(26)31)14-9-29(5-6-30(14)28-18)20(32)27-11-2-4-15-16(8-11)34-21(24,25)33-15/h1-4,7-8H,5-6,9H2,(H2,26,31)(H,27,32).
What are the key properties of 5-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-(3,4-difluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide?
5-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-(3,4-difluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide has a molecular weight of 477.37 g/mol, XLogP of 3.30, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-(3,4-difluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide is sourced from PubChem (CID 122639792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).